9:15 AM - CT06.04.06
Late News: DFT Simulations to Understand Electrocatalytic Properties of Double Perovskite NdBa1-xSrxCo2O5+d (x=0, 0.25, 0.50)
Jyotsana Kala1,Uzma Anjum1,Brajesh Mani1,M. Haider1
Indian Institute of Technology Delhi1
Show Abstract
LnBaCo2O5+d type of layered double perovskite materials have received much attention as solid
oxide fuel cell cathode materials owing to their high oxygen ion concentration, high electronic
conductivity and catalytic activity towards oxygen reduction. In the present work, Nd-based
double perovskites NdBa1-xSrxCo2O5+d (NBSCO, x= 0, 0.25 and 0.50) have been studied
computationally.
Plane wave Density functional Theory based calculations using VASP were performed in order
to examine the electrocatalytic properties of NdBa1-xSrxCo2O5+d double perovskite material. In
view of the application of NBSCO material for SOFC cathodes, the bulk oxygen vacancy
formation energies (Eov) have been calculated computationally for oxygen vacancies created in
all possible planes (BaSr/O, Nd/O and Co/O) and surface energies (γ) of the structure with
different surface terminations (BaSr/Co, Nd/Co, Co/BaSr and Co/Nd) along (001) direction. Nd/O plane
observed to have lowest oxygen vacancy formation energy among all the three possible planes in
(001) direction of bulk NBSCO. This shows Nd/O plane to have high oxygen vacancy
concentration. For x=0, 0.25 and 0.50, BaSr/O plane have highest oxygen vacancy formation
energy showing a difficulty in oxygen vacancy creation in BaSr/O plane as compared to other
planes. This suggested less oxygen anion diffusivity in BaSr/O plane. However, on doping one
fourth and half of the Ba with Sr resulted in an improved bulk oxygen vacancy characteristic of
BaSr/O plane. Different energetics of different terminal surfaces shows importance of surface
terminations. The results of first principles calculations for surface energies were analyzed and
compared for different terminal surfaces. For NBCO material, low surface energies have been
observed for Ba/Co termination. Due to lower surface energies, Ba ions have tendencies to
segregate towards surface. This is in accordance with the DFT simulations and molecular
dynamics simulations of other Ba containing LnBaCo2O5+d layered perovskites [1-5]. Doping the
material with Sr have also shown similar trend in surface energies of BaSr/Co terminal surface.
References:
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